N-[(3R,4S)-4-cyclopropyl-1-(oxan-4-yl)pyrrolidin-3-yl]-2-(2,5-dioxoimidazolidin-1-yl)acetamide

• ChemBase编号: 856334
• 分子式: C17H26N4O4
• 平均质量: 350.41274
• 单一同位素质量: 350.19540533
• SMILES: N1(C(=O)NCC1=O)CC(=O)N[C@@H]1[C@H](CN(C1)C1CCOCC1)C1CC1
• Canonical SMILES: O=C(CN1C(=O)CNC1=O)N[C@H]1CN(C[C@@H]1C1CC1)C1CCOCC1
• InChI: InChI=1S/C17H26N4O4/c22-15(10-21-16(23)7-18-17(21)24)19-14-9-20(8-13(14)11-1-2-11)12-3-5-25-6-4-12/h11-14H,1-10H2,(H,18,24)(H,19,22)/t13-,14+/m1/s1
• InChIKey: AYLVRAPNGTXWAS-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-(oxan-4-yl)pyrrolidin-3-yl]-2-(2,5-dioxoimidazolidin-1-yl)acetamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-(oxan-4-yl)pyrrolidin-3-yl]-2-(2,5-dioxoimidazolidin-1-yl)acetamide
• 别名: N-[(3R*,4S*)-4-cyclopropyl-1-(tetrahydro-2H-pyran-4-yl)-3-pyrrolidinyl]-2-(2,5-dioxo-1-imidazolidinyl)acetamide

理论计算性质

Provided by Chembridge

• LOG S: -2.18
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 2
• Log P: 0.5

JChem

• 摩尔折射率: 89.5713 cm^3
• 极化性: 35.066307 Å^3
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 12.103881
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -5.053009
• LogD (pH = 7.4): -3.804338
• Log P: -1.6566098